Spectrum CCMSLIB00000847468 for NCGC00384704-01![(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
n/a
n/a
InChI=1S/C28H34O15/c29-15-4-1-13(9-17(15)31)3-6-21(34)43-26-20(12-41-27-24(37)22(35)19(33)11-40-27)42-28(25(38)23(26)36)39-8-7-14-2-5-16(30)18(32)10-14/h1-6,9-10,19-20,22-33,35-38H,7-8,11-12H2/b6-3+/t19-,20-,22+,23-,24-,25-,26-,27+,28-/m1/s1
C28H34O15
610.1897703879999
O=C(OC1C(O)C(O)C(OCCC2=CC=C(O)C(O)=C2)OC1COC3OCC(O)C(O)C3O)C=CC4=CC=C(O)C(O)=C4
GNDDBOHLMOANGU-TYGLCWKWSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
610.19
1
positive
A3_GA3_01_2602.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.7889379261073242
0.41434692558819
628.224
[M+NH4]+
6.924899398814296 ppm
-0.004350387999920713 Da